GENERAL INFO

Title: 000037912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 Cl 1 N 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1204.37689171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8880 2.4784 0.4251 3.8293

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1390 -113.9342 -123.1740 18.2169 1.2501 3.9769

JOB |

Energies

Energy Value Units
SCF Done: -1204.37691213 Eh
Zero-point correction 0.278173 Eh
Thermal correction to Energy 0.295921 Eh
Thermal correction to Enthalpy 0.296865 Eh
Thermal correction to Gibbs Free Energy 0.229554 Eh
Sum of electronic and zero-point Energies -1204.098739 Eh
Sum of electronic and thermal Energies -1204.080992 Eh
Sum of electronic and thermal Enthalpies -1204.080047 Eh
Sum of electronic and thermal Free Energies -1204.147358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7704 2.6336 0.2328 3.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0908 -110.9810 -123.5680 17.8510 -0.6081 2.9980

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